Materials Data on NaUHOF5 by Materials Project

Abstract

NaUHOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to two O2- and four F1- atoms to form distorted edge-sharing NaO2F4 octahedra. There are one shorter (2.32 Å) and one longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.60 Å. U5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.09–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one U5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U5+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent U5+ atoms.